1-O-(2,2,4,4,5,5,5-heptafluoropentyl) 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(2,2,4,4-tetrafluoropentyl) cyclohexane-1,2,4-tricarboxylate

C25H29F11O8 — CID 118893815

IUPAC1-O-(2,2,4,4,5,5,5-heptafluoropentyl) 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(2,2,4,4-tetrafluoropentyl) cyclohexane-1,2,4-tricarboxylate
SMILESC=C(C)C(=O)OCCOC(=O)C1CC(C(=O)OCC(F)(F)CC(C)(F)F)CCC1C(=O)OCC(F)(F)CC(F)(F)C(F)(F)F
InChIInChI=1S/C25H29F11O8/c1-13(2)17(37)41-6-7-42-20(40)16-8-14(18(38)43-11-22(28,29)9-21(3,26)27)4-5-15(16)19(39)44-12-23(30,31)10-24(32,33)25(34,35)36/h14-16H,1,4-12H2,2-3H3
InChIKeyDMAHALSQUPQJGE-UHFFFAOYSA-N
MW666.48 g/mol
LogP5.67
Rot. Bonds15

About 1-O-(2,2,4,4,5,5,5-heptafluoropentyl) 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(2,2,4,4-tetrafluoropentyl) cyclohexane-1,2,4-tricarboxylate

1-O-(2,2,4,4,5,5,5-heptafluoropentyl) 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(2,2,4,4-tetrafluoropentyl) cyclohexane-1,2,4-tricarboxylate (PubChem CID 118893815) has the molecular formula C25H29F11O8 and a molecular weight of 666.48 g/mol. Its IUPAC name is 1-O-(2,2,4,4,5,5,5-heptafluoropentyl) 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(2,2,4,4-tetrafluoropentyl) cyclohexane-1,2,4-tricarboxylate.

Molecular Properties

Compound Name1-O-(2,2,4,4,5,5,5-heptafluoropentyl) 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(2,2,4,4-tetrafluoropentyl) cyclohexane-1,2,4-tricarboxylate
PubChem CID118893815
Molecular FormulaC25H29F11O8
Molecular Weight666.48 g/mol
Exact Mass666.17
IUPAC Name1-O-(2,2,4,4,5,5,5-heptafluoropentyl) 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(2,2,4,4-tetrafluoropentyl) cyclohexane-1,2,4-tricarboxylate
SMILESC=C(C)C(=O)OCCOC(=O)C1CC(C(=O)OCC(F)(F)CC(C)(F)F)CCC1C(=O)OCC(F)(F)CC(F)(F)C(F)(F)F
InChIInChI=1S/C25H29F11O8/c1-13(2)17(37)41-6-7-42-20(40)16-8-14(18(38)43-11-22(28,29)9-21(3,26)27)4-5-15(16)19(39)44-12-23(30,31)10-24(32,33)25(34,35)36/h14-16H,1,4-12H2,2-3H3
InChIKeyDMAHALSQUPQJGE-UHFFFAOYSA-N
XLogP5.67
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.48
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-O,4-O-bis(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate
CID 130411650
1-O,4-O-ditert-butyl 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate;2-O,4-O-ditert-butyl 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate
CID 158408213
1-O-ethyl 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2-dicarboxylate
CID 151718599
2-O-[2-[(E)-2,6-dimethyl-6-[3-(2-methylbutan-2-yloxycarbonyl)-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexanecarbonyl]oxyhept-2-enoyl]oxyethyl] 1-O,4-O-bis(2-methylbutan-2-yl) cyclohexane-1,2,4-tricarboxylate
CID 163939314
3,3,4,4,5,5,6,6,7,7,8,8,9,9,11,11,12,12,12-nonadecafluorododecyl 2-methylprop-2-enoate
CID 122657841
2-O-(2-acetyloxyethyl) 1-O,4-O-bis(1,1,1,3,3,3-hexafluoropropan-2-yl) cyclohexane-1,2,4-tricarboxylate
CID 130411759
bis[2-(2-methylprop-2-enoylperoxy)ethyl] cyclohexane-1,2-dicarboxylate
CID 118237282
3-(2-methylprop-2-enoyloxy)propyl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 163620581
3,3,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecyl 2-methylprop-2-enoate
CID 122657835
tris(3-methylbutyl) cyclohexane-1,2,4-tricarboxylate
CID 66984673
2-(3,3,3-trifluoropropanoyloxy)ethyl 2-methylprop-2-enoate
CID 87414433
2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58862985

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,2,4,4,5,5,5-heptafluoropentyl) 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(2,2,4,4-tetrafluoropentyl) cyclohexane-1,2,4-tricarboxylate?
The IUPAC name of 1-O-(2,2,4,4,5,5,5-heptafluoropentyl) 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(2,2,4,4-tetrafluoropentyl) cyclohexane-1,2,4-tricarboxylate (CID 118893815) is 1-O-(2,2,4,4,5,5,5-heptafluoropentyl) 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(2,2,4,4-tetrafluoropentyl) cyclohexane-1,2,4-tricarboxylate.
What is the SMILES notation for 1-O-(2,2,4,4,5,5,5-heptafluoropentyl) 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(2,2,4,4-tetrafluoropentyl) cyclohexane-1,2,4-tricarboxylate?
The canonical SMILES for 1-O-(2,2,4,4,5,5,5-heptafluoropentyl) 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(2,2,4,4-tetrafluoropentyl) cyclohexane-1,2,4-tricarboxylate is C=C(C)C(=O)OCCOC(=O)C1CC(C(=O)OCC(F)(F)CC(C)(F)F)CCC1C(=O)OCC(F)(F)CC(F)(F)C(F)(F)F.
What is the InChIKey of 1-O-(2,2,4,4,5,5,5-heptafluoropentyl) 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(2,2,4,4-tetrafluoropentyl) cyclohexane-1,2,4-tricarboxylate?
The InChIKey is DMAHALSQUPQJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F11O8/c1-13(2)17(37)41-6-7-42-20(40)16-8-14(18(38)43-11-22(28,29)9-21(3,26)27)4-5-15(16)19(39)44-12-23(30,31)10-24(32,33)25(34,35)36/h14-16H,1,4-12H2,2-3H3.
What are the key properties of 1-O-(2,2,4,4,5,5,5-heptafluoropentyl) 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(2,2,4,4-tetrafluoropentyl) cyclohexane-1,2,4-tricarboxylate?
1-O-(2,2,4,4,5,5,5-heptafluoropentyl) 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(2,2,4,4-tetrafluoropentyl) cyclohexane-1,2,4-tricarboxylate has a molecular weight of 666.48 g/mol, XLogP of 5.67, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,2,4,4,5,5,5-heptafluoropentyl) 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(2,2,4,4-tetrafluoropentyl) cyclohexane-1,2,4-tricarboxylate is sourced from PubChem (CID 118893815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).